Add toolchain flag for MPICH device

cp2k · Oct 4, 2022 · 8b06a4d · 8b06a4d
1 parent 77a50e6
commit 8b06a4d
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Showing 2 changed files with 11 additions and 3 deletions.
diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh
@@ -152,11 +152,13 @@ The --with-PKG options follow the rules:
                           Default = system
   --with-cmake            Cmake utilities
                           Default = install
-  --with-openmpi          OpenMPI, important if you want parallel version of CP2K.
+  --with-openmpi          OpenMPI, important if you want a parallel version of CP2K.
                           Default = system
   --with-mpich            MPICH, MPI library like OpenMPI. one should
                           use only one of OpenMPI, MPICH or Intel MPI.
                           Default = system
+  --with-mpich-device     Select the MPICH device, implies the use of MPICH as MPI library
+                          Default = ch3
   --with-intelmpi         Intel MPI, MPI library like OpenMPI. one should
                           use only one of OpenMPI, MPICH or Intel MPI.
                           Default = system
@@ -334,6 +336,7 @@ enable_opencl="__FALSE__"
 enable_cuda="__FALSE__"
 enable_hip="__FALSE__"
 export GPUVER="no"
+export MPICH_DEVICE="ch3"
 export TARGET_CPU="native"
 
 # default for libint
@@ -501,6 +504,11 @@ while [ $# -ge 1 ]; do
     --with-cmake*)
       with_cmake=$(read_with "${1}")
       ;;
+    --with-mpich-device=*)
+      user_input="${1#*=}"
+      export MPICH_DEVICE="${user_input}"
+      export MPI_MODE=mpich
+      ;;
     --with-mpich*)
       with_mpich=$(read_with "${1}")
       if [ "${with_mpich}" != "__DONTUSE__" ]; then

diff --git a/tools/toolchain/scripts/stage1/install_mpich.sh b/tools/toolchain/scripts/stage1/install_mpich.sh
@@ -38,7 +38,7 @@ case "${with_mpich}" in
       else
         download_pkg_from_cp2k_org "${mpich_sha256}" "${mpich_pkg}"
       fi
-      echo "Installing from scratch into ${pkg_install_dir}"
+      echo "Installing from scratch into ${pkg_install_dir} for MPICH device ${MPICH_DEVICE}"
       [ -d mpich-${mpich_ver} ] && rm -rf mpich-${mpich_ver}
       tar -xzf ${mpich_pkg}
       cd mpich-${mpich_ver}
@@ -58,7 +58,7 @@ case "${with_mpich}" in
         FCFLAGS="${FCFLAGS} ${compat_flag}" \
         --without-x \
         --enable-gl=no \
-        --with-device=ch3 \
+        --with-device=${MPICH_DEVICE} \
         > configure.log 2>&1 || tail -n ${LOG_LINES} configure.log
       make -j $(get_nprocs) > make.log 2>&1 || tail -n ${LOG_LINES} make.log
       make install > install.log 2>&1 || tail -n ${LOG_LINES} install.log